7-nitro-1,2,3,4,4a,9a-hexahydrofluoren-9-one

C13H13NO3 — CID 154621928

IUPAC7-nitro-1,2,3,4,4a,9a-hexahydrofluoren-9-one
SMILESO=C1c2cc([N+](=O)[O-])ccc2C2CCCCC12
InChIInChI=1S/C13H13NO3/c15-13-11-4-2-1-3-9(11)10-6-5-8(14(16)17)7-12(10)13/h5-7,9,11H,1-4H2
InChIKeyHIOBDGNTJXXKPG-UHFFFAOYSA-N
MW231.25 g/mol
LogP3.06
Rot. Bonds1

About 7-nitro-1,2,3,4,4a,9a-hexahydrofluoren-9-one

7-nitro-1,2,3,4,4a,9a-hexahydrofluoren-9-one (PubChem CID 154621928) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 7-nitro-1,2,3,4,4a,9a-hexahydrofluoren-9-one.

Molecular Properties

Compound Name7-nitro-1,2,3,4,4a,9a-hexahydrofluoren-9-one
PubChem CID154621928
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name7-nitro-1,2,3,4,4a,9a-hexahydrofluoren-9-one
SMILESO=C1c2cc([N+](=O)[O-])ccc2C2CCCCC12
InChIInChI=1S/C13H13NO3/c15-13-11-4-2-1-3-9(11)10-6-5-8(14(16)17)7-12(10)13/h5-7,9,11H,1-4H2
InChIKeyHIOBDGNTJXXKPG-UHFFFAOYSA-N
XLogP3.06
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 7-nitro-1,2,3,4,4a,9a-hexahydrofluoren-9-one?
The IUPAC name of 7-nitro-1,2,3,4,4a,9a-hexahydrofluoren-9-one (CID 154621928) is 7-nitro-1,2,3,4,4a,9a-hexahydrofluoren-9-one.
What is the SMILES notation for 7-nitro-1,2,3,4,4a,9a-hexahydrofluoren-9-one?
The canonical SMILES for 7-nitro-1,2,3,4,4a,9a-hexahydrofluoren-9-one is O=C1c2cc([N+](=O)[O-])ccc2C2CCCCC12.
What is the InChIKey of 7-nitro-1,2,3,4,4a,9a-hexahydrofluoren-9-one?
The InChIKey is HIOBDGNTJXXKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c15-13-11-4-2-1-3-9(11)10-6-5-8(14(16)17)7-12(10)13/h5-7,9,11H,1-4H2.
What are the key properties of 7-nitro-1,2,3,4,4a,9a-hexahydrofluoren-9-one?
7-nitro-1,2,3,4,4a,9a-hexahydrofluoren-9-one has a molecular weight of 231.25 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-1,2,3,4,4a,9a-hexahydrofluoren-9-one is sourced from PubChem (CID 154621928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).